1-(4-methyl-1,4-diazepane-1-carbonyl)-6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octane

• ChemBase编号: 583671
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: C1(C2(C1)CCN(Cc1c(cc(c(c1)OC)OC)OC)CC2)C(=O)N1CCN(CCC1)C
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCC2(CC1)CC2C(=O)N1CCCN(CC1)C)OC
• InChI: InChI=1S/C24H37N3O4/c1-25-8-5-9-27(13-12-25)23(28)19-16-24(19)6-10-26(11-7-24)17-18-14-21(30-3)22(31-4)15-20(18)29-2/h14-15,19H,5-13,16-17H2,1-4H3
• InChIKey: FBGIRMWKJRHWRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,4-diazepane-1-carbonyl)-6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octane
• IUPAC传统名: 1-(4-methyl-1,4-diazepane-1-carbonyl)-6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octane
• 别名: 1-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-6-(2,4,5-trimethoxybenzyl)-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.4538996
• LogD (pH = 7.4): 0.021293148
• Log P: 1.1855686
• 摩尔折射率: 122.1248 cm^3
• 极化性: 47.58024 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.09
• LOG S: -0.22
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 3